CID 21252288

Benzoquinoneacetic acid

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

C1=CC(=O)C(=CC1=O)CC(=O)O

InChI

InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)

InChIKey

RAPRJRLALQKSHB-UHFFFAOYSA-N

Compound name

2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 36
Patents: 166.02661 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	167.03389	131.3
[M+Na]+	189.01583	142.7
[M+NH4]+	184.06043	138.1
[M+K]+	204.98977	138.5
[M-H]-	165.01933	131.2
[M+Na-2H]-	187.00128	135.9
[M]+	166.02606	132.6
[M]-	166.02716	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe